[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] benzoate
PubChem CID: 10475609
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P11387, P35610, O75908 |
| Iupac Name | [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] benzoate |
| Prediction Hob | 1.0 |
| Target Id | NPT143, NPT1214, NPT2584 |
| Xlogp | 5.2 |
| Molecular Formula | C23H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICTJEGSRKSUYCN-LJQANCHMSA-N |
| Fcsp3 | 0.1739130434782608 |
| Logs | -3.356 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.408 |
| Compound Name | [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.452830296551724 |
| Inchi | InChI=1S/C23H20O6/c1-13(2)8-11-19(29-23(28)14-6-4-3-5-7-14)15-12-18(26)20-16(24)9-10-17(25)21(20)22(15)27/h3-10,12,19,24-25H,11H2,1-2H3/t19-/m1/s1 |
| Smiles | CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C3=CC=CC=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Canescens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lithospermum Officinale (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Lithospermum Ruderale (Plant) Rel Props:Reference: